N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C89H100N28O8 — CID 137437051

IUPACN-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nc(CN(C)CCN(C)c5cc(OC)c(Nc6nccc(-n7nc(NC8CCOC8)c8ccccc87)n6)cc5NC(=O)C=C)cc(-n5nc(Nc6ccccn6)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3nc(NC(C)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C89H100N28O8/c1-15-81(119)96-62-46-65(99-87-91-36-33-78(103-87)115-68-29-21-19-27-60(68)85(107-115)93-56-34-43-125-54-56)74(122-12)50-72(62)113(10)41-38-111(8)53-58-45-80(117-70-31-23-20-28-61(70)86(108-117)102-77-32-24-25-35-90-77)105-89(95-58)101-67-48-64(98-83(121)17-3)73(51-76(67)124-14)114(11)42-39-110(7)52-57-44-79(116-69-30-22-18-26-59(69)84(106-116)92-55(4)118)104-88(94-57)100-66-47-63(97-82(120)16-2)71(49-75(66)123-13)112(9)40-37-109(5)6/h15-33,35-36,44-51,56H,1-3,34,37-43,52-54H2,4-14H3,(H,93,107)(H,96,119)(H,97,120)(H,98,121)(H,90,102,108)(H,91,99,103)(H,92,106,118)(H,94,100,104)(H,95,101,105)
InChIKeyDPWYXTCDUBBTMG-UHFFFAOYSA-N
MW1689.97 g/mol
LogP12.14
Rot. Bonds39

About N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137437051) has the molecular formula C89H100N28O8 and a molecular weight of 1689.97 g/mol. Its IUPAC name is N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID137437051
Molecular FormulaC89H100N28O8
Molecular Weight1689.97 g/mol
Exact Mass1688.83
IUPAC NameN-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nc(CN(C)CCN(C)c5cc(OC)c(Nc6nccc(-n7nc(NC8CCOC8)c8ccccc87)n6)cc5NC(=O)C=C)cc(-n5nc(Nc6ccccn6)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3nc(NC(C)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C89H100N28O8/c1-15-81(119)96-62-46-65(99-87-91-36-33-78(103-87)115-68-29-21-19-27-60(68)85(107-115)93-56-34-43-125-54-56)74(122-12)50-72(62)113(10)41-38-111(8)53-58-45-80(117-70-31-23-20-28-61(70)86(108-117)102-77-32-24-25-35-90-77)105-89(95-58)101-67-48-64(98-83(121)17-3)73(51-76(67)124-14)114(11)42-39-110(7)52-57-44-79(116-69-30-22-18-26-59(69)84(106-116)92-55(4)118)104-88(94-57)100-66-47-63(97-82(120)16-2)71(49-75(66)123-13)112(9)40-37-109(5)6/h15-33,35-36,44-51,56H,1-3,34,37-43,52-54H2,4-14H3,(H,93,107)(H,96,119)(H,97,120)(H,98,121)(H,90,102,108)(H,91,99,103)(H,92,106,118)(H,94,100,104)(H,95,101,105)
InChIKeyDPWYXTCDUBBTMG-UHFFFAOYSA-N
XLogP12.14
TPSA376.60 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001689.97
LogP ≤ 512.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137437051) is N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nc(CN(C)CCN(C)c5cc(OC)c(Nc6nccc(-n7nc(NC8CCOC8)c8ccccc87)n6)cc5NC(=O)C=C)cc(-n5nc(Nc6ccccn6)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3nc(NC(C)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DPWYXTCDUBBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H100N28O8/c1-15-81(119)96-62-46-65(99-87-91-36-33-78(103-87)115-68-29-21-19-27-60(68)85(107-115)93-56-34-43-125-54-56)74(122-12)50-72(62)113(10)41-38-111(8)53-58-45-80(117-70-31-23-20-28-61(70)86(108-117)102-77-32-24-25-35-90-77)105-89(95-58)101-67-48-64(98-83(121)17-3)73(51-76(67)124-14)114(11)42-39-110(7)52-57-44-79(116-69-30-22-18-26-59(69)84(106-116)92-55(4)118)104-88(94-57)100-66-47-63(97-82(120)16-2)71(49-75(66)123-13)112(9)40-37-109(5)6/h15-33,35-36,44-51,56H,1-3,34,37-43,52-54H2,4-14H3,(H,93,107)(H,96,119)(H,97,120)(H,98,121)(H,90,102,108)(H,91,99,103)(H,92,106,118)(H,94,100,104)(H,95,101,105).
What are the key properties of N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1689.97 g/mol, XLogP of 12.14, 39 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[4-[2-[[6-(3-acetamidoindazol-1-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[3-(pyridin-2-ylamino)indazol-1-yl]pyrimidin-4-yl]methyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-[3-(oxolan-3-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137437051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).